Author:
Kristjan Eimre

Physicum seminar

Physicum seminar: High-throughput, reproducible and open computational materials research
 

On Thursday, 28. March 2024 at 4:15 p.m. in Physicum A106 and Zoom

Kristjan Eimre (Research software engineer, Theory and Simulation of Materials Group, EPFL (Swiss Federal Institute of Technology Lausanne), Switzerland)

Performance of computational resources has been doubling every 2 years since the 1970s, drastically increasing the importance and capabilities of computational science. In the field of materials science, quantum mechanical simulations (e.g. based on density functional theory) are now a standard part of the scientific process, not only routinely used to support experimental efforts, but also to suggest novel theories, predict material properties and design novel materials. In the past decade, it has become possible to run high-throughput quantum mechanical simulations, greatly accelerating materials discovery, but also posing novel challenges.

We have developed an open science platform to address the challenges of high-throughput materials science calculations. AiiDA [1] (https://aiida.net) is a computational infrastructure project that provides a scalable workflow engine. It automatically saves all the provenance data of the simulations, making them reproducible. In addition to having been used in various high-throughput studies, AiiDA was recently used to verify and improve a large number of density functional theory implementations [2]. Materials Cloud [3] (https://www.materialscloud.org) is a computational materials science dissemination platform that also acts as a frontend to AiiDA databases, making them accessible to the community. AiiDAlab [3] provides a platform to share AiiDA workflows as easy-to-use web applications runnable directly in the web browser, also enabling non-experts to run complex simulations. We are also putting effort towards making materials science databases in general interoperable by contributing towards and implementing universal materials data APIs according to the OPTIMADE specification (https://www.optimade.org/) [5].

[1] Huber, S. P. et al. AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. Scientific Data 7, 300 (2020).

[2] Bosoni, E. et al. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nat Rev Phys 6, 45–58 (2024).

[3] Talirz, L. et al. Materials Cloud, a platform for open computational science. Sci Data 7, 299 (2020).

[4] Yakutovich, A. V. et al. AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows. Computational Materials Science 188, 110165 (2021).

[5] Evans, M. L. et al. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Preprint at https://doi.org/10.48550/arXiv.2402.00572 (2024).

The Physicum seminars are meant for a broad auditorium of physicists and materials scientists, as well as for interested people from other natural and exact sciences (including bachelor level students) and aim at introducing what is important and new in a certain field, or where a specific research direction has reached today.

Seminar is in English. Everyone is welcome to participate.

2024

48. Indrek Renge (UT) "Small Modular Reactors (SMRs): Hope or Hype?"

47. Jaak Kikas (UT) "Abiological life"

46. Kaarel Piip "Kaitseväe Akadeemia elektroonilise võitluse kompetentsikeskuse tegemistest"

2023

45. Dr. Tomi Sebastian Koivisto (UT) "On the metageometric foundation of physics"

44. Prof. Peeter Saari (UT) "Laservälke kestuse lühenemisest poole sajandiga 15 suurusjärku ja Nobeli füüsikapreemiast 2023."

43. Prof. Ivo Ihrke (University of Siegen, Germany) "Computational Microscopy: Beyond the First Order"

42. Prof. Tommi K. Hakala (University of Eastern Finland) and Dr. Antti J. Moilanen (ETH Zürich) "Lasing and Bose-Einstein condensation in plasmonic lattices"

41. Prof Raul Vicente Zafra (University of Tartu) "Artificial Neural Networks - basics and relation to physics and statistical physics models"

40. Dr Matthias Weiszflog and Inga Goetz (Uppsala University) "3D printing of metallic glasses and composites, Neutron diagnostic for fusion plasmas and Collaborative physics teaching"

39. Dr Ujjal Gautam (Indian Institute of Science Education and Research Mohali) "Chemistry with waste plastic: pollution remediation, oxygen harvesting, and solar energy utilization"

38. Raivo Jaaniso (UT) "Graphene Flagship and E2-nose"

37. Mart Maasik (CEI, UT), Aivar Pere (CEI, UT), Triinu Lööve (CEI, UT), Siimeon Pilli (CEI, UT), Vallo Mulk (Grant Office, UT) "Introduction of the activities of the Centre for Entrepreneurship and Innovation of the University of Tartu"

36. Prof. Joseph Rosen (Ben-Gurion University of the Negev, Israel) "3D Imaging Using Coded Aperture Digital Holography"

2022

35. Dr Marta Berholts (UT) "Quantum watch based on a Rydberg wave packet"

34. Prof. Saulius Juodkazis (Swinburne University of Technology, Australia) "Ultra-short laser pulses as material synthesis, lithography, characterisation tool"

33. Dr. Sergei Vlassov (UT) and Elyad Damerchi (UT) "Real-time observation of heat-induced effects in micro- and nanostructures inside a scanning electron microscope"

32. Laur Järv (UT), Peeter Saari (UT) and Johannes Heinsoo (IQM Finland OY) "Nobel Prize in Physics 2022"

31. Artur Tamm (UT) "Short range order in a high entropy alloy and its role in vacancy energetics and hydrogen trapping"

30. Martin Sláma (TESCAN) "TESCAN FIB/SEM system and TEM lamella preparation"

29. Markku Kulmala (University of Helsinki) "For the one planet we have"

28. Daniel Phifer (Thermo Fisher Scientific) "Overview of Helios 5 DualBeam Technology Advances"

27. Sven Oras (UT/TalTech) and Tauno Tiirats (UT) "Summary of FCC Week"

26. Book presentation: Albert Einstein „Eri- ja üldrelatiivsusteooriast (üldarusaadavalt) and Arthur Stanley Eddington „Füüsikalise maailma olemus“ 

25. Vijayakumar Anand (UT) "FINCHing objects with a super-resolution – Fundamentals to Applications"

24. Manuel Hohmann (UT), Vitalii Checha (UT), Iaroslav Iakubivskyi (UT), Indrek Jõgi (UT), Maksym Golub (UT), Volodymyr Gulik (UT), Oleksandr Trofymenko (Institute of Safety Problems of Nuclear Power Plants, Ukraine), Leonid Dolgov (UT) "Ukrainian scientists and their contribution to physics and engineering"

23. Indrek Jõgi, Aleksandr Luštšik, Volodymyr Gulik (UT) "Fusion energy record in JET and our contribution to fusion research under EUROfusion"

22. Artur Tamm (UT) "Non-equilibrium processes in molecular dynamics"

2021

21. Kalev Tarkpea (UT) "Integration of the Physics and materials science students into the R&D work of Institute of Physics"

20. Piia Post, Velle Toll, Jaak Kikas (UT) "Nobeli Prize in Physics 2021"

19. Piret Kuusk, Laur Järv (UT) "Book presentation A. Einstein "Üldrelatiivsusteooria põhialus", H. Weyl "Sümmeetria""

18. Adam C. Backer (Apple Inc.) "Pushing the limits of Single Molecule Microscopy"[video]

17. Marco Kirm, Vahur Zadin, Stefan Groote, Heikki Junninen (UT), Triin Kangro (EAS) "Eesti ja CERN" [video]

2020

16. Piret Kuusk, Manuel Hohmann, Rain Kipper, Laur Järv (UT) "Nobeli füüsikapreemia 2020" [video]

15. Kristjan Kunnus (Tartu/Stanford) "Femtosecond Time-Resolved X-ray Spectroscopy and Scattering with X-ray Free Electron Lasers"

14. Laur Järv, Manuel Hohmann, Margus Saal (Tartu) "Laiendatud geomeetrilised gravitatsiooniteooriad"

13. Mikhail Brik (Tartu) "Red for LED"

12. Hasan Yilmaz (Yale) "Coherent control of light transport and imaging through scattering opaque media" [video]

11. Amit Kumar Mishra (Cape Town) "Bio-inspired Methods for Sensing" [video]

10. Manoj K Sharma (Rice University) "Computational imaging"

9. Janek Uin (Brookhaven National Laboratory) "MOSAiC, the largest Arctic expedition" [video]

2019

8. Piret Kuusk, Kaupo Palo, Veiko Palge, Jaan Kangilaski (Tartu) "Madis Kõivu aeg" [video]

7. Jukka Nevalainen, Jaan Einasto, Jaan Pelt, Mihkel Pajusalu (Tartu) "Nobel Prize in Physics 2019"

6. Tõnu Pullerits (Lund) "Ultrafast Spectroscopy of Semiconductor Nanostructures" [video]

5. Laur Järv, Indrek Vurm, Antti Tamm, Christian Pfeifer, Manuel Hohmann (Tartu) "The Dawn of Black Hole Astronomy"

4. Arved Vain (Tartu) "Omnitoni saamise lugu" [video]

3. Alexey E. Romanov (St. Petersburg) "Disclination ensembles in graphene and pseudo-graphenes"

2. Georg Pucker (Bruno Kessler Foundation) "Quantum Silicon Dots"

1. Daniele Faccio (Glasgow) "Imaging with quantum technologies" [video]

CERN

Estonia’s full CERN membership expands University of Tartu’s research collaboration opportunities

portree Piia Postist

Professor of Climate Science Piia Post gives inaugural lecture about global air cycle effects on weather in Estonia

Taimebioloogia

University of Tartu to lead six Estonian centres of excellence in research